1-benzyl-N3-cyclopropyl-N5-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 466678
• Molecular Formular: C27H27N3O4
• Molecular Mass: 457.52098
• Monoisotopic Mass: 457.20015636
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NC[C@@H]1Oc2c(CC1)cccc2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C27H27N3O4/c31-25-22(26(32)28-14-21-13-10-19-8-4-5-9-24(19)34-21)16-30(15-18-6-2-1-3-7-18)17-23(25)27(33)29-20-11-12-20/h1-9,16-17,20-21H,10-15H2,(H,28,32)(H,29,33)/t21-/m1/s1
• InChIKey: PBSZJYMWOTUGOW-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N3-cyclopropyl-N5-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-benzyl-N3-cyclopropyl-N5-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-benzyl-N-cyclopropyl-N'-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0430639
• LogD (pH = 7.4): 3.043064
• Log P: 3.043064
• Molar Refractivity: 128.4543 cm^3
• Polarizability: 49.1041 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -7.58
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 7